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NCID-ZINC04240663

MMsINC code: MMs02383342

Type: Neutral
Formula: C21H21NO
SMILES:   OC(C(NCc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21NO/c23-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)22-16-17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.405 g/mol  logS: -4.45864  SlogP: 4.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767959  Sterimol/B1: 3.7915  Sterimol/B2: 3.79241  Sterimol/B3: 4.53961
  Sterimol/B4: 6.4879  Sterimol/L: 16.3218 
 
 Surface and Volume Properties
  Accessible surface: 564.201  Positive charged surface: 329.73  Negative charged surface: 234.471  Volume: 319.875
  Hydrophobic surface: 520.834  Hydrophilic surface: 43.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.